Molecule

ID:121731

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃
Molecular Mass
217.65432
Exact Mass
217.04067495
Charge
0
InChI
InChI=1S/C11H8ClN3/c1-8-10(7-13)11(12)15(14-8)9-5-3-2-4-6-9/h2-6H,1H3
InChIKey
MWXQWRGAGVHIDR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)nn(c1Cl)c1ccccc1
Isomeric Smiles
n1(c(c(c(n1)C)C#N)Cl)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3655605
LogD (pH = 7.4)
2.3655858
Log P
2.365586
Molar Refractivity
59.5387
Polarizability
22.92231
Polar Surface Area
41.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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